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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Remarks:
Diisopropyl biphenyl isomer mixture (DIPB; CAS-No.: 69009-90-1) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
BCFBAF v3.01, Arnot-Gobas method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: BCFBAF v3.01
Full reference and details of the used formulas can be found in:
1. Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
other: aqueous and dietary
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: EPI Suite v4.11, BCFBAF v3.01
- Result based on calculated log Pow of: 6.669
- Water solubility: 0.005528
- Vapour pressure: 0.0098 Pa
Type:
BCF
Value:
8 487 L/kg
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper/lower trophic
Type:
other: log BCF
Value:
3.929 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper/lower trophic

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Remarks:
Diisopropyl biphenyl isomer mixture (DIPB; CAS-No.: 69009-90-1) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more detail see field `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.4

2. MODEL (incl. version number)
BCF Read-Across v1.1.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.4
- Model(s) used: BCF Read-Across version 1.1.0
Full reference and details of the used formulas can be found in:
Manganaro, A., Pizzo, F., Lombardo, A., Pogliaghi, A., Benfenati, E., 2016. Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm. Chemosphere 144, 1624–1630.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.3, BCF Read-Across version 1.1.0
Type:
other: log BCF
Value:
2.73 L/kg
Basis:
whole body w.w.

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Remarks:
Diisopropyl biphenyl isomer mixture (DIPB; CAS-No.: 69009-90-1) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more detail see field `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.4

2. MODEL (incl. version number)
BCF Meylan Model v1.0.3

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.4
- Model(s) used: BCF Meylan Model version 1.0.3

Full reference and details of the used formulas can be found in:
Meylan W.M., Howard P.H., Boethling R.S. et al. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water
Partition Coefficient. 1999, Environ. Toxicol. Chem. 18(4): 664-672

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Justification for method:
minimised test method used to support BCF estimates based on QSAR
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, Meylan Model version 1.0.3
- Result based on calculated log Pow of: 6.67
Type:
BCF
Value:
11 674 L/kg
Basis:
whole body w.w.
Type:
other: Log BCF
Value:
4.07 dimensionless
Basis:
whole body w.w.

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Remarks:
Diisopropyl biphenyl isomer mixture (DIPB; CAS-No.: 69009-90-1) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Vega version 1.1.3

2. MODEL (incl. version number)
CAESAR v 2.1.14

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.4
- Model(s) used: CAESAR BCF Model version 2.1.14
Full reference and details of the used formulas can be found in:
Zhao, C., Boriani, E., Chana, A., Roncaglioni,A., Benfenati, E. A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). Chemosphere (2008), 73, 1701-1707.
Lombardo A, Roncaglioni A, Boriani E, Milan C, Benfenati E. Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish. Chemistry Central Journal (2010), 4 (Suppl 1).
R. Todeschini and V. Consonni (2009) Molecular Descriptors for Chemoinformatics, Wiley-VCH U.S.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Justification for method:
minimised test method used to support BCF estimates based on QSAR
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, CAESAR v 2.1.14
- Result based on calculated log Pow of: 5.4
Type:
other: Log BCF
Value:
3 dimensionless
Basis:
whole body w.w.
Type:
BCF
Value:
1 000 L/kg
Basis:
whole body w.w.

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
other: Constituent
Remarks:
Bis(isopropyl)naphthalene (DIPN; CAS-No.: 38640-62-9) represents a constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline study according to national standard, basic data given
Qualifier:
according to guideline
Guideline:
OECD Guideline 305 C (Bioaccumulation: Test for the Degree of Bioconcentration in Fish)
Version / remarks:
; May 12, 1981
Principles of method if other than guideline:
The test was performed by a laboratory with a high reputation for delivery of robust data.
This test was conducted in accordance with the test method "Bioaccumulation test of chemical substance in fish and shellfish" stipulated in the Order Prescribing the Items of the Test Relating to the New Chemical Substance (1974, Order ot the prime Minister, the Minister of Health and Welfare, the Minister of International Trade and Industry No.1). It corresponds to OECD TG 305 C from May 12, 1981
GLP compliance:
not specified
Radiolabelling:
no
Details on sampling:
- Sampling intervals/frequency for test organisms: 2 fish every two weeks
- Sampling intervals/frequency for test medium samples: twice a week
- Sample storage conditions before analysis: no data
- Details on sampling and analysis of test organisms and test media samples (e.g. sample preparation, analytical methods): no data
Vehicle:
yes
Details on preparation of test solutions, spiked fish food or sediment:
PREPARATION AND APPLICATION OF TEST SOLUTION (especially for difficult test substances)
- Chemical name of vehicle (organic solvent, emulsifier or dispersant): Tween 80
- Concentration of vehicle in test medium: no data
- Evidence of undissolved material (e.g. precipitate, surface film, etc): no data
Test organisms (species):
Cyprinus carpio
Details on test organisms:
TEST ORGANISM
- Common name: carp
- Source: Sugishima Fish Farm, Kumamoto, Japan
- Length at study initiation: about 10 cm
- Weight at study initiation: about 30 g
- Weight at termination: no data
- Method of breeding: flow through system at 25 ± 2°C
- Health status: only visibly healthy fish were used; after reception, fish were externaly desinfected (static conditions,
50 mg/L Terramycin (Taito Pfizer) and 7g/L sodium chloride for 24 h).
- Feeding during test:
- Food type: pelleted feed for carp (Japan Haigo Shiryo K.K.)
- Amount: 2% of total body weight
- Frequency: twice a day, half of total amount each

ACCLIMATION
- Acclimation period: at least one month
- Acclimation conditions (same as test or not): yes
- Type and amount of food: pelleted feed for carp (Japan Haigo Shiryo K.K.), 2% of total body weight
- Feeding frequency: twice a day, half of total amount each
- Health during acclimation (any mortality observed): no data, abnormal fish were removed
Route of exposure:
aqueous
Test type:
flow-through
Water / sediment media type:
natural water: freshwater
Total exposure / uptake duration:
8 wk
Test temperature:
25 ± 2°C
Dissolved oxygen:
6 - 8 mg/L
Details on test conditions:
TEST SYSTEM
- Test vessel:
- Type (delete if not applicable): no data
- Material, size, headspace, fill volume: glas tank , volume 100 L
- Aeration: aeration of dilution water
- Type of flow-through (e.g. peristaltic or proportional diluter): no data
- Renewal rate of test solution (frequency/flow rate): 2.9 to 11.5 per day / flow rate 200 to 800 mL/min
- No. of organisms per vessel: 15 - 20
- No. of vessels per concentration (replicates): 1
- No. of vessels per control / vehicle control (replicates): no data
- Biomass loading rate: 4.5 - 6 g/L

TEST MEDIUM / WATER PARAMETERS
- Source/preparation of dilution water: underground water pumped at the site of Kurume Research Laboratories
- dilution water was confirmed to meet the quality criteria fisheries
- Intervals of water quality measurement: once every six month; temperature, pH and dissolved oxygen continuously.
- Intervals of test medium replacement: flow through system, see above

RANGE-FINDING / PRELIMINARY STUDY
- Results used to determine the conditions for the definitive study: test concentrations were decided on basis of an acute toxicity test (Oryzias latipes; 48h-LC50 5.4 mg/L)
Nominal and measured concentrations:
High exposure level (level 1): 0.050 mg/L
low exposure level (level 2): 0.005 mg/L
Reference substance (positive control):
no
Type:
BCF
Value:
1 310 - 3 930
Basis:
not specified
Calculation basis:
steady state
Remarks on result:
other: no detailed information reported
Remarks:
Conc.in environment / dose:0.050 mg/L
Type:
BCF
Value:
370 - 3 860
Basis:
not specified
Calculation basis:
steady state
Remarks on result:
other: no detailed information reported
Remarks:
Conc.in environment / dose:0.005 mg/L (nominal)
Elimination:
not specified

BCF values relate to total DIPN. Single isomers were not analysed. Analytical methods are not documented. Results for test substance concentration in fish and in test medium are not reported.

Overall range of BCF values is reasonable in relation to findings of others.

Validity criteria fulfilled:
not specified
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Remarks:
Triisopropyl biphenyl isomer mixture (TIPB; CAS-No.: 29225-91-0) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
BCFBAF v3.01, Arnot-Gobas method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: BCFBAF v3.01
Full reference and details of the used formulas can be found in:
1. Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
other: aqueous and dietary
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: EPI Suite v4.11, BCFBAF v3.01
- Result based on calculated log Pow of: 8.12
- Water solubility: 0.001834
- Vapour pressure: 0.00121 Pa
Type:
BCF
Value:
1 274 L/kg
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper/lower trophic
Type:
other: log BCF
Value:
3.105 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper/lower trophic

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Remarks:
Triisopropyl biphenyl isomer mixture (TIPB; CAS-No.: 29225-91-0) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Vega version 1.1.4

2. MODEL (incl. version number)
BCF Read-Across v1.1.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.3
- Model(s) used: BCF Read-Across version 1.1.0
Full reference and details of the used formulas can be found in:
Manganaro, A., Pizzo, F., Lombardo, A., Pogliaghi, A., Benfenati, E., 2016. Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm. Chemosphere 144, 1624–1630.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, BCF Read-Across version 1.1.0
Type:
other: log BCF
Value:
3.03 dimensionless
Basis:
whole body w.w.

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Remarks:
Triisopropyl biphenyl isomer mixture (TIPB; CAS-No.: 29225-91-0) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more detail see field `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.4

2. MODEL (incl. version number)
BCF Meylan Model v1.0.3

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.4
- Model(s) used: BCF Meylan Model version 1.0.3

Full reference and details of the used formulas can be found in:
Meylan W.M., Howard P.H., Boethling R.S. et al. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water
Partition Coefficient. 1999, Environ. Toxicol. Chem. 18(4): 664-672

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Justification for method:
minimised test method used to support BCF estimates based on QSAR
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, Meylan Model version 1.0.3
- Result based on calculated log Pow of: 8.12
Type:
BCF
Value:
3 739 L/kg
Basis:
whole body w.w.
Type:
other: Log BCF
Value:
3.57 dimensionless
Basis:
whole body w.w.

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Remarks:
Triisopropyl biphenyl isomer mixture (TIPB; CAS-No.: 29225-91-0) represents one main constituent of the registered UVCB (Alkylation and transalkylation products of biphenyl with propene)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more detail see field `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.4

2. MODEL (incl. version number)
CAESAR v 2.1.14

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.4
- Model(s) used: CAESAR BCF Model version 2.1.14

Full reference and details of the used formulas can be found in:
Zhao, C., Boriani, E., Chana, A., Roncaglioni,A., Benfenati, E. A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). Chemosphere (2008), 73, 1701-1707.
Lombardo A, Roncaglioni A, Boriani E, Milan C, Benfenati E. Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish. Chemistry Central Journal (2010), 4 (Suppl 1).
R. Todeschini and V. Consonni (2009) Molecular Descriptors for Chemoinformatics, Wiley-VCH U.S.

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Justification for method:
minimised test method used to support BCF estimates based on QSAR
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, CAESAR v 2.1.14
- Result based on calculated log Pow of: 6.08
Type:
BCF
Value:
353 L/kg
Basis:
whole body w.w.
Type:
other: Log BCF
Value:
2.55 dimensionless
Basis:
whole body w.w.

For detailed information on the results please refer to the attached report.

Endpoint:
bioaccumulation in aquatic species: fish
Data waiving:
study technically not feasible
Justification for data waiving:
other:

Description of key information

BCF = 353 – 11674 L/kg wet-wt (QSARs with EPI Suite v4.11 and VEGA v.1.2.3)

log BCF = 2.55 – 4.07 (QSARs with EPI Suite v4.11 and VEGA v.1.2.3)

Key value for chemical safety assessment

Additional information

Alkylation and transalkylation products of biphenyl with propene is an UVCB substance composed of different constituents. Each constituent is present as a mixture of isomers with unknown composition.  Based on the complex composition in combination with the physico-chemical properties of the substance testing is technically not feasible. Therefore, the bioaccumulation potential of the substance was assessed in a weight of evidence approach using study results from a minor constituent of the UVCB (diisopropylnaphthalene; DIPN) and QSAR estimates for the main constituents (i.e. diisopropyl biphenyl; DIPB & triisopropyl biphenyl; TIPB).

For the minor constituent DIPN (diisopropylnaphthalene), several BCF values were determined in a bioaccumulation study according to OECD 305, ranging from 379 to 3930 (CITI, 1992). For the main constituents DIPB (diisopropyl biphenyl) and TIPB (triisopropyl biphenyl) the potential for bioaccumulation (i.e. the bioconcentration factor, BCF) was predicted using four different (Q)SAR models. The following models were considered:

-       VEGA v1.2.3, Meylan Model v1.0.3

-       EPI Suite v4.11, BCFBAF v.3.01 Arnot-Gobas including biotransformation for fish (upper trophic)

-       VEGA v1.2.3, KNN/Read-Across v.1.1.0

-       VEGA v1.2.3, CAESAR v2.1.14

The predicted BCF values predicted by the four different models are summarized in Table 1. The test substance did not always fully fall within the applicability domain of the models. However, all predictions were considered sufficiently reliable to be used in a weight-of-evidence approach (for more details see section “overall remarks, attachments” in the respective robust study summaries) in accordance with REACH regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.

According to section 1 of Annex XIII to the REACH regulation (EC) No 1907/2006, a substance meets the bioaccumulation criterion (B) when the BCF in aquatic species is > 2000 L/kg. The ”very bioaccumulative” criterion (vB) is met when the BCF in aquatic species is > 5000 L/kg.

The predicted BCF values range from 537 L/kg (KNN/Read-Across v.1.1.0) to 11674 L/kg (Meylan Model v1.0.3) for DIPB and from 353 L/kg (CAESAR v2.1.14) to 3739 L/kg (Meylan Model v1.0.3) for TIPB. The TIPB isomers most probably do not meet the criterion for ”very bioaccumulative” (vB; BCF > 5000 L/kg), whereas this cannot be completely ruled out for DIPB isomers. 

Taking all available information into account, it is concluded that Alkylation and transalkylation products of biphenyl with propene is bioaccumulative (B) and potentially very bioaccumulative (vB).  

 

Table 1. Summary of BCF predictions for the main constituents DIPB and TIPB.

(Q)SAR model

BCF DIPB

[L/kg]

BCF TIPB

[L/kg]

Meylan Model v1.0.3

11674

3739

Arnot-Gobas including biotransformation for fish (upper trophic)

8487

2962

KNN/Read-Across v.1.1.0

537

1071

 CAESAR v2.1.14

1000

353